1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea

C23H25FN6S — CID 17089416

IUPAC1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/Cc2ccc(F)cc2)NC(=S)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C23H25FN6S/c1-14-5-10-20(11-15(14)2)28-23(31)30-21(25-13-18-6-8-19(24)9-7-18)29-22-26-16(3)12-17(4)27-22/h5-12H,13H2,1-4H3,(H3,25,26,27,28,29,30,31)
InChIKeyWSVFTKATYGYJIO-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.80
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea

1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea (PubChem CID 17089416) has the molecular formula C23H25FN6S and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
PubChem CID17089416
Molecular FormulaC23H25FN6S
Molecular Weight436.56 g/mol
Exact Mass436.18
IUPAC Name1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/Cc2ccc(F)cc2)NC(=S)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C23H25FN6S/c1-14-5-10-20(11-15(14)2)28-23(31)30-21(25-13-18-6-8-19(24)9-7-18)29-22-26-16(3)12-17(4)27-22/h5-12H,13H2,1-4H3,(H3,25,26,27,28,29,30,31)
InChIKeyWSVFTKATYGYJIO-UHFFFAOYSA-N
XLogP4.80
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate
CID 17089430
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089712
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089420
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 17089266
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17090135
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17090091
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea
CID 17089446
1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
CID 17088942
1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17089350
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
CID 17088941
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089673

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea (CID 17089416) is 1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea is Cc1cc(C)nc(N/C(=N/Cc2ccc(F)cc2)NC(=S)Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea?
The InChIKey is WSVFTKATYGYJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6S/c1-14-5-10-20(11-15(14)2)28-23(31)30-21(25-13-18-6-8-19(24)9-7-18)29-22-26-16(3)12-17(4)27-22/h5-12H,13H2,1-4H3,(H3,25,26,27,28,29,30,31).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea?
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea has a molecular weight of 436.56 g/mol, XLogP of 4.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea is sourced from PubChem (CID 17089416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).